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chem-sorption-widom

Calculate Henry coefficients and heats of adsorption via Widom insertion with MLIPs.

144|21|Updated Jan 8, 2026
Search Tags:#MOF#MLIP#widom insertion#henry coefficient#heat of adsorption#porous materials#gas adsorption
One-click install
npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill chem-sorption-widom
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: chem-sorption-widom
Source: https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/chem-sorption-widom
Command: npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill chem-sorption-widom

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes scripts (resource) components.

What problem does it solve?

This Skill estimates infinite-dilution gas adsorption properties for porous materials by computing the Henry coefficient and the isosteric heat of adsorption from Widom insertion interaction energies.

Core Features & Use Cases

  • Henry coefficient (K_H) estimation: Uses Monte Carlo Widom insertion with a selected MLIP backend to quantify low-pressure gas affinity.
  • Heat of adsorption (ΔH_ads) prediction: Derives isosteric heat from Boltzmann-weighted interaction energies at a target temperature.
  • MLIP-flexible execution: Runs with supported MLIP calculators such as FairChem, MACE, or MatGL, including model/task selection for multi-task checkpoints.
  • Porous-framework guardrails: Requires a relaxed host structure and enforces a minimum supercell size / interplanar distance to reduce artificial self-interactions.
  • Reproducible outputs: Writes a single widom_results.json containing computed observables and key configuration metadata for traceability.

Quick Start

Run Widom insertion for CO2 at 298 K using a relaxed porous supercell and an MLIP by executing the provided run_widom.py command targeting your chosen calculator and model.

Frequently Asked Questions about chem-sorption-widom

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I calculate the Henry coefficient for gas adsorption in a MOF?▼

You can calculate the Henry coefficient for a MOF by running Monte Carlo Widom insertion with a machine-learning interatomic potential to sample interaction energies and quantify low-pressure gas affinity.

Can I use different machine-learning interatomic potentials for heat of adsorption predictions?▼

Yes, heat of adsorption predictions support flexible MLIP execution with calculators such as FairChem, MACE, or MatGL, including model and task selection for multi-task checkpoints.

What is Widom insertion used for in porous materials screening?▼

Widom insertion estimates infinite-dilution adsorption properties for porous materials by computing the Henry coefficient and isosteric heat of adsorption from interaction energies at a target temperature.

Do I need a relaxed structure to compute gas adsorption thermodynamics?▼

Yes, computing gas adsorption thermodynamics requires a relaxed host structure and enforces a minimum supercell size and interplanar distance to reduce artificial self-interactions during sampling.

What outputs does the Widom insertion method generate for materials research workflows?▼

The Widom insertion method generates a widom_results.json file containing computed Henry coefficients, heat of adsorption observables, and key configuration metadata for traceability across temperature and gas-species conditions.

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